BDBM50013661 CHEMBL3264502

SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H](C)CCCN(C)CCCNc1ccnc2cc(Cl)ccc12

InChI Key: InChIKey=AUMQGCSUFYVGMN-XLOJCVSZSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50013661   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013661 (CHEMBL3264502) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H](C)CCCN(C)CCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C41H61ClN4O4/c1-25(9-7-19-46(6)20-8-17-44-35-15-18-45-36-23-29(42)10-11-31(35)36)32-12-13-33-39-34(24-38(41(32,33)5)50-27(3)48)40(4)16-14-30(43)21-28(40)22-37(39)49-26(2)47/h10-11,15,18,23,25,28,30,32-34,37-39H,7-9,12-14,16-17,19-22,24,43H2,1-6H3,(H,44,45)/t25-,28+,30-,32-,33+,34+,37-,38+,39+,40+,41-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair